ChemSpider 2D Image | 1-(1-Hydroxy-2-naphthyl)-1-octadecanone | C28H42O2

1-(1-Hydroxy-2-naphthyl)-1-octadecanone

  • Molecular FormulaC28H42O2
  • Average mass410.632 Da
  • Monoisotopic mass410.318481 Da
  • ChemSpider ID3846726

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(1-Hydroxy-2-naphthyl)-1-octadecanon [German] [ACD/IUPAC Name]
1-(1-Hydroxy-2-naphthyl)-1-octadecanone [ACD/IUPAC Name]
1-(1-Hydroxy-2-naphtyl)-1-octadécanone [French] [ACD/IUPAC Name]
1-Octadecanone, 1-(1-hydroxy-2-naphthalenyl)- [ACD/Index Name]
1-(1-Hydroxynaphthalen-2-yl)octadecan-1-one
142531-49-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 534.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 225.5±15.2 °C
Index of Refraction: 1.536
Molar Refractivity: 130.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 11.70
ACD/LogD (pH 5.5): 10.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 37 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 417.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  11.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-012  (Modified Grain method)
    Subcooled liquid VP: 7.89E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.005e-006
       log Kow used: 11.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7057e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.933E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.00  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7831
   Biowin2 (Non-Linear Model)     :   0.3721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5128
   Biowin6 (MITI Non-Linear Model):   0.4025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0291
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05E-007 Pa (7.89E-010 mm Hg)
  Log Koa (Koawin est  ): 14.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.5 
       Octanol/air (Koa) model:  51.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0964 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.626E+007
      Log Koc:  7.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      103.5  hours   (4.311 days)
    Half-Life from Model Lake :       1299  hours   (54.11 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0445          3.61         1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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